Gaussian 09 GINC-KIMIK2035 CBGUSER 000299759 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:17,14,15,10,11,12,13,7,8,16,5,6,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,17.1/rA:41O1NNCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s7s8;s5;s6;s2;s2;s10s12;s11s13;s1s3;s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9215.inp" -scrdir="/scratch/" chk=000299759.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 16 4 12 13 9 16 38 5 6 18 7 10 19 8 11 20 9 21 22 9 23 24 25 14 26 27 15 28 29 14 30 31 15 32 33 34 35 36 37 17 39 40 41 1.2195 1.4989 1.4956 1.5 1.4896 1.3981 1.0121 1.5552 1.5518 1.1228 1.5372 1.5406 1.1171 1.5392 1.5385 1.121 1.5418 1.1051 1.1067 1.5413 1.1072 1.106 1.1269 1.5336 1.1066 1.1058 1.5319 1.1066 1.1055 1.5398 1.1098 1.1128 1.5365 1.1117 1.1112 1.1064 1.1053 1.1085 1.1052 1.5049 1.1028 1.0969 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 12 9 9 16 2 2 2 5 5 6 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 9 9 21 6 6 6 9 9 23 3 3 3 7 7 8 5 5 5 14 14 26 6 6 6 15 15 28 2 2 2 14 14 30 2 2 2 15 15 32 10 10 10 12 12 34 11 11 11 13 13 36 1 1 3 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 12 13 13 16 38 38 5 6 18 6 18 18 7 10 19 10 19 19 8 11 20 11 20 20 9 21 22 21 22 22 9 23 24 23 24 24 7 8 25 8 25 25 14 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 3 17 17 39 40 41 40 41 41 110.1299 113.2286 111.2423 121.4446 117.0934 121.4619 112.9919 109.7195 105.7511 112.1474 108.2584 107.6203 110.3283 109.7711 108.6729 110.7147 108.7068 108.5948 110.3967 111.8063 106.9863 111.9844 107.8207 107.5957 109.9622 110.358 110.0489 110.7229 109.7636 105.9133 111.843 109.786 109.2745 109.6133 110.4081 105.733 109.5317 109.5228 107.7978 111.0534 109.4496 109.4228 110.99 110.1483 109.945 109.7653 109.9174 105.9524 109.6186 110.6381 110.1761 110.3208 110.2535 105.7797 114.5185 108.7465 106.8035 110.3206 109.9115 106.1561 110.1333 107.3972 112.856 109.5406 109.81 106.9891 111.0477 109.9313 110.0577 110.0225 109.8123 105.8397 110.981 109.8401 110.4211 109.4904 109.6722 106.3242 121.1127 123.7816 115.1057 109.6266 112.3981 112.42 106.9578 106.968 108.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 16 16 16 38 38 38 9 9 38 38 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 10 10 10 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 11 11 11 20 20 20 4 4 4 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 3 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 5 6 18 5 6 18 14 30 31 14 30 31 15 32 33 15 32 33 7 8 25 7 8 25 1 17 1 17 7 10 19 7 10 19 7 10 19 8 11 20 8 11 20 8 11 20 9 21 22 9 21 22 9 21 22 14 26 27 14 26 27 14 26 27 9 23 24 9 23 24 9 23 24 15 28 29 15 28 29 15 28 29 3 8 25 3 8 25 3 8 25 3 7 25 3 7 25 3 7 25 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 39 40 41 39 40 41 55.3223 -178.7247 -62.9261 -69.9344 56.0187 171.8172 -53.4652 -177.3742 68.4562 72.9167 -50.9923 -165.1619 -57.6753 -176.8969 65.4344 177.6688 58.4472 -59.2214 118.5689 -119.4119 -0.4401 -61.5435 60.4757 179.4475 -0.1067 179.9109 -179.9895 0.0281 -179.2125 -56.936 61.6941 56.1464 178.4229 -62.947 -62.4365 59.84 178.4701 179.8928 -54.7307 62.8286 -53.6744 71.7021 -170.7386 65.2847 -169.3388 -51.7795 -57.6786 64.7554 -178.7106 -179.3982 -56.9641 59.5699 61.3941 -176.1718 -59.6378 54.8115 -66.9633 176.6403 176.8579 55.0831 -61.3133 -63.8669 174.3583 57.962 53.829 175.7347 -68.7291 -71.4465 50.4592 165.9954 170.3755 -67.7188 47.8174 55.5278 -66.3569 177.0288 -179.9769 58.1384 -58.4759 -61.6651 176.4501 59.8359 179.5391 58.4412 -62.4773 57.3211 -63.7768 175.3047 -59.2579 179.6442 58.7257 -178.0544 -56.9513 63.983 59.9407 -178.9562 -58.0219 -56.145 64.9582 -174.1076 -52.9308 69.0598 -174.7419 69.0675 -168.9418 -52.7436 -174.7758 -52.7851 63.4131 -56.4993 64.716 -178.3359 65.5752 -173.2095 -56.2614 -177.9538 -56.7385 60.2096 53.0257 -68.9118 174.98 176.0904 54.1529 -61.9553 -67.1834 170.8791 54.7708 57.2273 -64.1934 179.5003 175.1338 53.7131 -62.5932 -67.6469 170.9324 54.6261 -0.0552 118.754 -118.8911 179.9267 -61.2641 61.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10442 LenP2D= 34333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00136 0.00470 0.00510 0.00518 0.00567 0.00574 0.00791 0.00815 0.01473 0.01762 0.01837 0.02029 0.02433 0.02480 0.02789 0.02941 0.03685 0.03908 0.04037 0.04180 0.04229 0.04379 0.04409 0.04609 0.04685 0.04698 0.04765 0.04834 0.04921 0.05000 0.05122 0.05214 0.05379 0.05576 0.05669 0.05702 0.05793 0.06049 0.06155 0.06898 0.07170 0.07310 0.07633 0.07881 0.07896 0.07900 0.07988 0.08060 0.08125 0.08301 0.08356 0.08861 0.09343 0.09358 0.09956 0.10345 0.11988 0.12095 0.13104 0.13936 0.14836 0.15173 0.15422 0.15941 0.16713 0.16996 0.17305 0.17805 0.18250 0.19667 0.20360 0.21142 0.22358 0.24418 0.25118 0.26703 0.26912 0.27310 0.27546 0.27815 0.27826 0.27910 0.28338 0.28395 0.29640 0.30620 0.30991 0.31383 0.31563 0.31620 0.31853 0.31958 0.32373 0.32412 0.32452 0.32628 0.32721 0.32776 0.32925 0.32991 0.32995 0.32998 0.33076 0.33091 0.33100 0.33110 0.33159 0.33255 0.33480 0.33909 0.34140 0.34720 0.35347 0.45742 0.46448 0.74448 RFO step: Lambda=-8.56387665D-08. 1 2 0.00059504 0.00000063 0.00000057 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.40120 2.82103 2.80865 2.80590 2.79226 2.61690 1.93084 2.95283 2.93634 2.10588 2.91889 2.92969 2.09897 2.92993 2.92875 2.09705 2.92726 2.10070 2.09079 2.92153 2.09369 2.10247 2.09049 2.92522 2.10094 2.09330 2.91965 2.09473 2.09314 2.93820 2.09113 2.09716 2.91282 2.09181 2.11581 2.09442 2.09346 2.09259 2.09202 2.88735 2.08558 2.08668 2.08601 1.93391 1.99683 1.98720 2.13531 2.06189 2.08444 1.97157 1.93103 1.85246 1.97556 1.85337 1.87085 1.92889 1.90781 1.89890 1.95202 1.88824 1.88672 1.93215 1.94700 1.85695 1.97570 1.88467 1.86087 1.94289 1.91021 1.92705 1.90237 1.90588 1.87399 1.96896 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0.00017 0.00011 0.00020 0.00017 0.00007 0.00016 0.00013 0.00003 0.00012 0.00010 0.00011 0.00004 0.00010 0.00023 0.00016 0.00022 0.00025 0.00018 0.00024 0.00014 0.00012 0.00011 0.00010 0.00008 0.00007 0.00011 0.00009 0.00008 -0.00015 -0.00016 -0.00011 -0.00012 -0.00012 -0.00007 -0.00013 -0.00014 -0.00009 -0.00008 0.00014 -0.00006 -0.00012 0.00010 -0.00010 -0.00013 0.00009 -0.00011 -0.00006 -0.00029 -0.00003 -0.00009 -0.00032 -0.00005 -0.00006 -0.00029 -0.00003 0.00000 0.00004 -0.00010 0.00006 0.00010 -0.00004 0.00002 0.00006 -0.00008 -0.00010 0.00004 -0.00006 -0.00007 0.00007 -0.00003 -0.00013 0.00000 -0.00010 -0.00016 -0.00021 -0.00014 -0.00005 -0.00010 -0.00003 -0.00012 -0.00017 -0.00010 0.00015 0.00008 0.00022 -0.00002 -0.00009 0.00005 0.00005 -0.00002 0.00011 0.00309 0.00299 0.00289 0.00355 0.00345 0.00335 2.40137 2.82095 2.80858 2.80575 2.79246 2.61681 1.93087 2.95287 2.93643 2.10586 2.91889 2.92961 2.09897 2.92999 2.92874 2.09707 2.92712 2.10068 2.09080 2.92132 2.09372 2.10247 2.09047 2.92517 2.10095 2.09334 2.91960 2.09474 2.09315 2.93819 2.09114 2.09719 2.91283 2.09181 2.11584 2.09445 2.09345 2.09263 2.09202 2.88701 2.08562 2.08675 2.08597 1.93398 1.99687 1.98719 2.13530 2.06150 2.08486 1.97152 1.93114 1.85247 1.97552 1.85343 1.87077 1.92899 1.90778 1.89878 1.95202 1.88825 1.88675 1.93214 1.94699 1.85695 1.97578 1.88464 1.86083 1.94282 1.91022 1.92706 1.90247 1.90586 1.87396 1.96889 1.91514 1.89861 1.91547 1.89307 1.86983 1.94857 1.92039 1.84788 1.93037 1.88753 1.92724 1.94790 1.89490 1.92080 1.90434 1.93133 1.86214 1.92082 1.93579 1.90944 1.90995 1.92747 1.85963 1.98306 1.89248 1.87973 1.93316 1.89875 1.87284 1.93023 1.87660 1.97783 1.92152 1.89223 1.86414 1.92249 1.91485 1.92891 1.91622 1.91497 1.86560 1.92587 1.91286 1.93103 1.90025 1.91130 1.88175 2.13126 2.13159 2.02032 1.90256 1.98422 1.90370 1.89987 1.87001 1.90014 0.98999 -3.05796 -1.03406 -1.28533 0.94991 2.97381 -0.97151 -3.12894 1.13285 1.30888 -0.84855 -2.86994 -0.99432 -3.09278 1.13450 3.03996 0.94151 -1.11440 1.49193 -2.64095 -0.55826 -1.58991 0.56040 2.64308 0.02638 -3.12059 3.10745 -0.03952 -3.13353 -0.97786 1.07883 0.93778 3.09345 -1.13305 -1.11006 1.04562 3.10230 -3.13346 -0.91646 1.10632 -0.90041 1.31660 -2.94381 1.13724 -2.92894 -0.90617 -0.97775 1.12643 -3.09755 -3.10763 -1.00345 1.05575 1.09947 -3.07953 -1.02033 0.94153 -1.15810 3.09289 3.08353 0.98390 -1.04830 -1.12268 3.06087 1.02868 0.91881 3.06033 -1.18245 -1.28221 0.85930 2.89971 2.94511 -1.19657 0.84385 0.95049 -1.16556 3.07124 -3.13961 1.02753 -1.01886 -1.06991 3.09723 1.05084 -3.13808 1.00048 -1.11192 1.03637 -1.10826 3.06252 -1.00597 3.13259 1.02018 -3.13553 -0.97460 1.11408 1.00633 -3.11593 -1.02725 -1.03109 1.12983 -3.06467 -0.92606 1.18528 -3.04500 1.16802 -3.00382 -0.95092 -3.07142 -0.96008 1.09282 -0.98337 1.10905 -3.10134 1.14805 -3.04271 -0.96992 -3.09334 -1.00091 1.07188 0.94351 -1.16702 3.07073 3.07861 0.96808 -1.07735 -1.15011 3.02255 0.97711 0.99408 -1.10594 3.12373 3.06544 0.96543 -1.08809 -1.18428 2.99889 0.94537 1.00321 3.12600 -1.03323 -2.13300 -0.01021 2.11375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.004512 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.340311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 16 4 12 13 9 16 38 5 6 18 7 10 19 8 11 20 9 21 22 9 23 24 25 14 26 27 15 28 29 14 30 31 15 32 33 34 35 36 37 17 39 40 41 1.2707 1.4928 1.4863 1.4848 1.4776 1.3848 1.0218 1.5626 1.5538 1.1144 1.5446 1.5503 1.1107 1.5505 1.5498 1.1097 1.549 1.1116 1.1064 1.546 1.1079 1.1126 1.1062 1.548 1.1118 1.1077 1.545 1.1085 1.1076 1.5548 1.1066 1.1098 1.5414 1.1069 1.1196 1.1083 1.1078 1.1074 1.107 1.5279 1.1036 1.1042 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 12 9 9 16 2 2 2 5 5 6 4 4 4 7 7 10 4 4 4 8 8 11 5 5 5 9 9 21 6 6 6 9 9 23 3 3 3 7 7 8 5 5 5 14 14 26 6 6 6 15 15 28 2 2 2 14 14 30 2 2 2 15 15 32 10 10 10 12 12 34 11 11 11 13 13 36 1 1 3 16 16 16 39 39 40 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 12 13 13 16 38 38 5 6 18 6 18 18 7 10 19 10 19 19 8 11 20 11 20 20 9 21 22 21 22 22 9 23 24 23 24 24 7 8 25 8 25 25 14 26 27 26 27 27 15 28 29 28 29 29 14 30 31 30 31 31 15 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 3 17 17 39 40 41 40 41 41 110.8047 114.4098 113.858 122.344 118.1373 119.4296 112.9625 110.64 106.138 113.1915 106.1905 107.1916 110.517 109.3093 108.7988 111.8427 108.1883 108.1013 110.7043 111.5551 106.3951 113.1991 107.9835 106.6198 111.3193 109.4469 110.412 108.9976 109.1989 107.3718 112.8133 109.7257 108.7821 109.7491 108.4613 107.136 111.6526 110.0373 105.8756 110.5998 108.1384 110.4194 111.6077 108.5677 110.0538 109.1078 110.6567 106.696 110.056 110.9105 109.4014 109.4322 110.4335 106.5531 113.6197 108.429 107.7063 110.7582 108.7849 107.3136 110.5979 107.5267 113.319 110.0957 108.4089 106.8073 110.1484 109.7116 110.5218 109.7914 109.7146 106.8969 110.3423 109.5992 110.6353 108.8707 109.5146 107.8229 122.1085 122.139 115.7518 108.9949 113.6873 109.079 108.8667 107.1383 108.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 16 16 16 38 38 38 9 9 38 38 2 2 2 6 6 6 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 10 10 10 19 19 19 4 4 4 7 7 7 19 19 19 4 4 4 11 11 11 20 20 20 4 4 4 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 3 3 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 5 6 18 5 6 18 14 30 31 14 30 31 15 32 33 15 32 33 7 8 25 7 8 25 1 17 1 17 7 10 19 7 10 19 7 10 19 8 11 20 8 11 20 8 11 20 9 21 22 9 21 22 9 21 22 14 26 27 14 26 27 14 26 27 9 23 24 9 23 24 9 23 24 15 28 29 15 28 29 15 28 29 3 8 25 3 8 25 3 8 25 3 7 25 3 7 25 3 7 25 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 39 40 41 39 40 56.723 -175.2067 -59.2438 -73.6372 54.4331 170.3959 -55.6714 -179.276 64.896 74.9783 -48.6263 -164.4544 -56.9702 -177.2098 64.9933 174.1857 53.9462 -63.8507 85.5402 -151.2486 -31.9201 -91.0051 32.2061 151.5346 1.5197 -178.7623 178.0218 -2.2602 -179.5295 -56.0212 61.821 53.743 177.2513 -64.9065 -63.594 59.9143 177.7566 -179.5423 -52.5225 63.3765 -51.5969 75.4229 -168.678 65.152 -167.8281 -51.9291 -56.0274 64.5285 -177.4865 -178.0581 -57.5023 60.4828 62.993 -176.4512 -58.4661 53.9393 -66.3569 177.2038 176.6601 56.3639 -60.0754 -64.3395 175.3643 58.925 52.6362 175.3371 -67.7554 -73.4709 49.2299 166.1374 168.7357 -68.5634 48.3441 54.4678 -66.7723 175.9752 -179.8796 58.8803 -58.3722 -61.2937 177.4663 60.2137 -179.7937 57.3152 -63.7052 59.3864 -63.5046 175.4749 -57.6303 179.4786 58.4582 -179.649 -55.8237 63.8335 57.6632 -178.5114 -58.8543 -59.0737 64.7516 -175.5913 -53.0597 67.9091 -174.46 66.9191 -172.112 -54.4811 -175.981 -55.0121 62.6187 -56.3377 63.5416 -177.6906 65.7824 -174.3383 -55.5705 -177.2276 -57.3483 61.4196 54.068 -66.8531 175.9481 176.394 55.4729 -61.7259 -65.89 173.1889 55.9901 56.9475 -63.3704 178.9638 175.6379 55.3201 -62.3457 -67.8572 171.825 54.1592 57.303 178.9354 -59.365 -122.4149 -0.7825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,14,15,10,11,12,13,7,8,16,5,6,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,17.1/rA:41O1NNCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s7s8;s5;s6;s2;s2;s10s12;s11s13;s1s3;s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.869877 0.000000 2.281253 5.772582 0.000000 5.634774 1.498856 4.321951 0.000000 4.930498 2.546765 3.833000 1.555153 0.000000 4.981442 2.494817 3.852565 1.551763 2.577983 0.000000 3.894031 3.887490 2.476190 2.538186 1.537184 2.997742 0.000000 3.905718 3.856363 2.475629 2.538065 2.974370 1.539155 2.541639 0.000000 2.814493 4.351018 1.489560 2.957475 2.521562 2.551425 1.541785 1.541268 0.000000 6.170791 2.984600 5.008139 2.532365 1.540612 3.926323 2.532146 4.391336 3.893206 0.000000 4.916187 2.935173 4.498965 2.559003 3.188217 1.538467 3.796959 2.551231 3.164063 4.567152 0.000000 7.762171 1.495580 6.577712 2.454845 2.933164 3.826779 4.344983 4.992682 5.225694 2.533547 4.335829 0.000000 6.840778 1.499962 6.227361 2.503970 3.142286 2.935328 4.520618 4.366082 4.740283 3.751710 2.528482 2.472287 0.000000 7.344365 2.553209 6.326811 2.936032 2.533380 4.394585 3.894209 5.282121 5.054071 1.533588 4.799441 1.539753 3.152482 0.000000 6.347825 2.489422 5.936524 2.952550 3.770426 2.509258 4.812810 3.892306 4.524069 4.810501 1.531940 3.827691 1.536484 4.540946 0.000000 1.219545 6.853974 1.398117 5.476585 4.848590 4.882556 3.559313 3.565037 2.519201 6.029751 5.185116 7.696099 7.084477 7.331341 6.665929 0.000000 2.406884 8.198120 2.450511 6.765361 6.158284 6.182052 4.742511 4.744900 3.853906 7.220953 6.604888 8.990338 8.531757 8.607134 8.105144 1.504928 0.000000 6.158320 2.102594 4.485558 1.122788 2.184783 2.173347 2.783967 2.798379 3.351817 2.753354 3.500960 2.670778 3.428338 3.267646 3.900223 5.784854 6.916364 0.000000 4.689749 2.807182 4.129136 2.186041 1.117082 2.835691 2.170778 3.350070 2.759811 2.172306 2.861510 3.313398 2.824444 2.796311 3.376022 4.887728 6.305555 3.105024 0.000000 5.881523 2.728879 4.629930 2.163541 3.514417 1.120976 3.951018 2.163710 3.496622 4.688335 2.160126 4.095853 3.297729 4.981076 2.735069 5.699004 6.892710 2.408199 3.866888 0.000000 4.578779 4.206713 2.716829 2.823517 2.183151 3.406143 1.105111 2.829515 2.191844 2.757918 4.517232 4.513310 5.129341 4.170289 5.484789 3.974656 4.908814 2.608436 3.094928 4.145446 0.000000 3.723995 4.714549 2.718119 3.503567 2.180401 4.008272 1.106705 3.499885 2.180788 2.774690 4.580828 4.985678 5.199069 4.212636 5.573048 3.479352 4.580674 3.796178 2.502664 5.014119 1.765427 0.000000 3.742247 4.665359 2.720905 3.499828 3.973343 2.179107 3.499109 1.107161 2.178740 5.443780 2.725370 5.926900 4.959957 6.278909 4.159227 3.490855 4.589241 3.814310 4.161285 2.544644 3.836154 4.336268 0.000000 4.576677 4.196946 2.702461 2.842884 3.415969 2.171649 2.834881 1.105994 2.188048 4.611329 3.488060 5.190181 5.004258 5.565000 4.668729 3.964711 4.892917 2.645855 4.063097 2.404766 2.675173 3.835782 1.764397 0.000000 2.334652 4.538057 2.124842 3.361490 2.785726 2.834096 2.191843 2.191041 1.126935 4.209956 2.852906 5.478661 4.563057 5.219641 4.222899 2.566192 4.059374 4.039546 2.549840 3.871081 3.116736 2.512899 2.505310 3.113433 0.000000 6.598813 3.418314 5.105998 2.832486 2.184595 4.252007 2.741404 4.556585 4.175391 1.106580 5.187388 2.852319 4.489672 2.173519 5.498983 6.256201 7.300327 2.591958 3.094931 4.864156 2.503098 3.068057 5.658191 4.507339 4.741178 0.000000 6.088983 3.984056 5.164133 3.497400 2.181378 4.747937 2.787844 5.025930 4.210493 1.105760 5.233291 3.491285 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1.17426 0.81422 0.72215 0.61348 0.87732 0.89522 0.89726 0.11067 0.14649 0.16505 1.17427 0.81419 0.72257 0.62771 0.86395 0.87971 0.92325 0.07758 0.13535 0.18780 1.17451 0.81419 0.79552 0.21049 0.89899 0.77150 0.83450 0.06659 0.13499 0.08034 1.17416 0.81428 0.72527 0.71242 0.89037 0.92666 0.93799 0.17832 0.20997 0.24275 0.51376 0.26935 0.51545 0.24310 0.51198 0.27538 0.51563 0.28811 0.51353 0.26235 0.51332 0.26755 0.51615 0.28817 0.50301 0.21966 0.51498 0.28420 0.51624 0.26324 0.51677 0.27385 0.51593 0.26642 0.51545 0.27622 0.51440 0.27536 0.51528 0.27590 0.51763 0.29902 0.51592 0.26815 0.51408 0.28626 0.51206 0.28234 0.51476 0.29037 0.50290 0.21560 0.50469 0.23669 0.50905 0.25500 0.50912 0.25532 0.4701 2.0501 2.3632 3.1636 -104.4263 -101.7669 -107.5329 -4.6657 -15.8708 1.2006 0.1490 2.8085 -2.9575 -4.6657 -15.8708 1.2006 -36.3311 -18.6619 16.4207 -5.5702 29.0803 36.0851 5.8233 1.1195 4.0835 7.4511 -4513.0080 -1325.2521 -488.7909 -11.8156 -193.1456 77.1529 17.8149 -45.7048 22.2351 -999.5865 -950.7063 -296.9250 9.9313 -6.7585 17.5221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,14,15,10,11,12,13,7,8,16,5,6,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,17.1/rA:41O1NNCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s7s8;s5;s6;s2;s2;s10s12;s11s13;s1s3;s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.845766 0.000000 2.324395 5.799662 0.000000 5.599994 1.492824 4.355290 0.000000 4.614722 2.547589 3.868080 1.562570 0.000000 5.285503 2.505647 3.870140 1.553845 2.601610 0.000000 3.468414 3.895535 2.504378 2.553288 1.544610 3.010752 0.000000 4.263345 3.874872 2.477670 2.553788 2.993723 1.550452 2.544571 0.000000 2.856063 4.378964 1.477602 2.985847 2.554430 2.579306 1.549039 1.546006 0.000000 5.659284 2.974049 5.067314 2.539136 1.550324 3.946647 2.563440 4.415032 3.938396 0.000000 5.414031 2.932325 4.553377 2.566304 3.255530 1.549827 3.858901 2.588248 3.244193 4.630039 0.000000 7.553246 1.486274 6.620296 2.452276 2.953872 3.829899 4.371781 5.004894 5.264520 2.543960 4.350964 0.000000 6.955818 1.484820 6.274583 2.503051 3.190455 2.949579 4.564956 4.394412 4.800580 3.794816 2.533515 2.489761 0.000000 6.943825 2.545247 6.395447 2.949808 2.562649 4.424483 3.938252 5.319044 5.115335 1.547961 4.858101 1.554826 3.195883 0.000000 6.768165 2.488163 6.001760 2.963511 3.843475 2.536012 4.880334 3.938545 4.611332 4.872656 1.545011 3.839200 1.541397 4.596504 0.000000 1.270659 6.836182 1.384804 5.451913 4.683195 5.030715 3.311189 3.743048 2.508071 5.776490 5.449766 7.589644 7.153833 7.146230 6.897646 0.000000 2.452495 8.218040 2.467954 6.783623 6.080196 6.312381 4.616318 4.885812 3.866289 7.079383 6.824806 8.946702 8.618835 8.513700 8.311363 1.527919 0.000000 6.056381 2.096467 4.510008 1.114386 2.157439 2.163306 2.773373 2.801922 3.356191 2.721920 3.496652 2.643140 3.415587 3.249645 3.895501 5.713697 6.898915 0.000000 4.420165 2.809697 4.157089 2.189502 1.110729 2.878347 2.165776 3.382210 2.799543 2.169622 2.964079 3.339106 2.896543 2.819295 3.490127 4.758836 6.250286 3.078654 0.000000 6.266700 2.734932 4.636014 2.149258 3.515305 1.109712 3.943249 2.167436 3.508248 4.678241 2.148780 4.070780 3.295013 4.981666 2.738699 5.885680 7.051519 2.386078 3.893191 0.000000 4.146120 4.203018 2.748300 2.825649 2.182867 3.391019 1.111645 2.805027 2.180913 2.785036 4.550322 4.523640 5.154543 4.206784 5.521778 3.703920 4.756406 2.584629 3.087767 4.102638 0.000000 2.974499 4.725477 2.735592 3.519969 2.191346 4.023245 1.106398 3.499429 2.179641 2.821743 4.652433 5.027373 5.256208 4.272072 5.654646 3.073474 4.349378 3.786590 2.495956 5.008575 1.787263 0.000000 4.406946 4.684591 2.711909 3.513046 3.997765 2.188833 3.505850 1.107932 2.185227 5.472356 2.757243 5.939058 4.987599 6.319685 4.204739 3.842077 4.844006 3.818075 4.205033 2.556656 3.814725 4.339747 0.000000 4.832310 4.205976 2.704992 2.846905 3.404037 2.180030 2.807251 1.112580 2.171941 4.595784 3.521168 5.174439 5.020215 5.567226 4.705545 4.085529 5.002835 2.638544 4.066136 2.411214 2.608663 3.804425 1.786542 0.000000 2.485210 4.563531 2.073969 3.376477 2.803998 2.868315 2.165692 2.192549 1.106237 4.241927 2.965453 5.518887 4.639795 5.276842 4.344345 2.596840 4.082863 4.026291 2.592070 3.896564 3.082110 2.478490 2.522509 3.096467 0.000000 6.063190 3.382678 5.155245 2.810730 2.176514 4.231303 2.763675 4.544792 4.195731 1.111769 5.210535 2.832314 4.499456 2.181496 5.517193 5.972227 7.131369 2.527898 3.082751 4.804760 2.520568 3.120611 5.648889 4.451178 4.746974 0.000000 5.410607 3.982208 5.225346 3.508546 2.192790 4.779332 2.814987 5.054387 4.259414 1.107729 5.324000 3.513640 4.588422 2.198419 5.649056 5.685952 6.952767 3.746636 2.498031 5.618266 3.136440 2.620543 6.072878 5.291233 4.442548 1.780652 0.000000 4.653220 3.362654 4.244247 2.883109 3.002728 2.203864 3.526190 2.848165 2.940577 4.403022 1.108485 4.602186 2.818285 4.754234 2.180675 4.910395 6.362228 3.912010 2.402110 3.086009 4.422472 4.101028 3.062996 3.897853 2.337320 5.136353 4.892055 0.000000 5.635020 3.932830 4.732370 3.519320 4.241545 2.183879 4.593897 2.820345 3.651241 5.676521 1.107642 5.390201 3.500229 5.960507 2.192908 5.593459 6.853822 4.316973 3.963043 2.472740 5.243416 5.377321 2.535673 3.752482 3.328266 6.200526 6.347775 1.776295 0.000000 8.503141 2.115036 7.649282 3.402763 3.959653 4.616786 5.429297 5.926474 6.255874 3.512203 4.908405 1.106576 2.645544 2.204903 4.061842 8.602061 9.988989 3.648397 4.163071 4.739848 5.626809 6.051007 6.787767 6.142226 6.417925 3.847771 4.369113 5.202780 5.909050 0.000000 7.919839 2.108057 6.734865 2.711944 3.354797 4.101775 4.541441 5.128490 5.495523 2.819271 4.939032 1.109770 3.406671 2.181823 4.574378 7.797024 9.049886 2.420849 4.017912 4.171363 4.417782 5.264272 6.106399 5.055971 5.949619 2.653899 3.839577 5.302761 5.913731 1.785227 0.000000 8.037020 2.102368 7.372762 3.429028 4.154447 3.936695 5.594051 5.432850 5.899398 4.486801 3.496886 2.669475 1.106939 3.540985 2.184881 8.257576 9.723653 4.188317 3.882256 4.085059 6.122429 6.262031 5.999536 5.993002 5.742048 5.150439 5.273866 3.836735 4.347342 2.346596 3.590179 0.000000 6.466780 2.185053 6.150425 2.863601 2.968043 3.408784 4.354238 4.642118 4.689865 3.508921 2.825240 2.840720 1.119640 2.969353 2.172443 6.846620 8.356918 3.877295 2.344554 4.029979 5.107733 4.835572 5.258831 5.378057 4.352459 4.420377 4.073576 2.653280 3.833329 3.056548 3.878079 1.787638 0.000000 6.906075 2.864280 6.670925 3.405695 2.872024 4.691090 4.301177 5.649358 5.341349 2.186748 4.770894 2.193813 2.965810 1.108317 4.389754 7.289523 8.727571 3.986799 2.680121 5.346267 4.808715 4.505713 6.560822 6.088810 5.270784 3.096468 2.504126 4.504758 5.871649 2.515562 3.098353 3.248520 2.411016 0.000000 7.764810 3.485094 7.246914 3.935193 3.523787 5.454568 4.749305 6.295739 6.051397 2.196759 5.955968 2.192445 4.177511 1.107809 5.631556 7.961995 9.269428 4.031218 3.842902 5.943693 4.867352 4.971743 7.329808 6.435958 6.270569 2.490932 2.564559 5.859028 7.055680 2.553768 2.488182 4.339504 3.967392 1.780261 0.000000 7.570175 2.754981 6.536350 3.344809 4.534311 2.801229 5.523085 4.241832 5.206175 5.501741 2.181988 4.105726 2.169390 5.155826 1.107352 7.555689 8.896056 4.050540 4.385681 2.541335 6.003559 6.408940 4.427148 4.838192 5.098686 5.987932 6.391362 3.094135 2.510328 4.226271 4.661811 2.477281 3.083315 5.103272 6.125132 0.000000 7.127103 3.441368 6.651808 3.973394 4.629828 3.505895 5.651860 4.770357 5.301788 5.634180 2.195031 4.655196 2.177497 5.271143 1.107047 7.401922 8.832016 4.960075 4.055777 3.758826 6.406394 6.306329 4.893368 5.638923 4.831347 6.393101 6.291688 2.499913 2.552023 4.727447 5.498723 2.532524 2.459363 4.854444 6.285499 1.789473 0.000000 3.229536 6.152743 1.021758 4.674402 4.418580 4.136579 3.055516 2.627297 2.156676 5.546274 5.036319 6.968099 6.783217 6.879908 6.472617 2.086177 2.596992 4.611686 4.884010 4.701732 2.941716 3.432682 2.784857 2.459399 2.957453 5.447006 5.802196 4.921942 5.136168 8.015752 6.933206 7.857407 6.797822 7.282766 7.688937 6.862131 7.208152 0.000000 2.757360 8.888302 3.199094 7.495078 6.829606 6.868406 5.445710 5.461274 4.514796 7.922242 7.189646 9.713445 9.147254 9.302650 8.701815 2.156448 1.103642 7.708175 6.867261 7.600288 5.707678 5.179674 5.225741 5.700632 4.524332 8.064612 7.787891 6.685683 7.083701 10.722059 9.889160 10.252957 8.858592 9.426694 10.109140 9.299353 9.116378 3.386598 0.000000 3.371200 8.319712 2.584048 6.844690 6.334229 6.317628 4.842678 4.804103 4.061310 7.332944 7.010603 9.067125 8.853853 8.773459 8.507035 2.215730 1.104223 6.809250 6.659523 6.915794 4.765183 4.769718 4.723832 4.701473 4.508163 7.241514 7.329326 6.713291 6.989478 10.129171 9.051227 9.949938 8.723526 9.103667 9.515582 8.971078 9.118361 2.262548 1.795964 0.000000 2.771235 8.728637 3.191116 7.304428 6.425560 7.032801 4.936626 5.666915 4.498155 7.230056 7.584972 9.306755 9.175884 8.717048 9.019726 2.157702 1.103869 7.378813 6.614036 7.821725 5.017120 4.459844 5.770067 5.733293 4.722568 7.245252 6.955858 7.052256 7.723423 10.363357 9.389447 10.269357 8.834779 8.939200 9.377787 9.657429 9.547941 3.354449 1.776105 1.796201 0.000000 0.8782777 0.2665732 0.2302613 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10428 LenP2D= 34210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 212 212 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.244927096100 -731.380947747721 -0.136020651621 -731.504604838801 -0.123657091079 -730.665544386653 0.839060452147 -731.557471437837 -0.891927051184 -731.640807294485 -0.083335856648 -731.644531206444 -0.003723911959 -731.644981180751 -0.000449974307 -731.645017346284 -0.000036165533 -731.644886857805 0.000130488479 -731.644886659943 0.000000197862 -731.644887470677 -0.000000810734 -731.644887816397 -0.000000345720 -731.644887937154 -0.000000120756 -731.644887938276 -0.000000001122 -731.644887938356 -0.000000000080 -731.644887938395 -0.000000000039 -731.644887938 17 7.281854323796e+02 -4.340553297331e+03 1.561612509037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84942376e-01 8.06574675e-01 9.29758573e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006130154 -0.034129753 -0.062364665 0.003868808 0.001883581 -0.009793228 0.004359958 -0.009304278 -0.014489787 0.004354334 -0.004348597 0.003484919 -0.000071459 0.004210614 0.002227427 0.000505176 -0.002978932 0.010641619 -0.000528081 -0.004226296 -0.008515164 -0.000229543 -0.004106402 0.000427807 -0.011255202 0.003180115 0.000861744 -0.000250841 0.001386407 -0.005251111 -0.000816420 -0.001769585 -0.000713543 0.005055013 -0.003970465 0.010060180 0.004409874 -0.002000965 0.009262613 0.004647151 0.004165326 -0.003773655 0.003907860 -0.005423387 -0.003875226 0.005852692 0.028635259 0.055391057 -0.017001512 0.001833556 -0.001650573 -0.001365141 -0.001138090 -0.005745134 -0.000430311 0.003187147 0.003780190 -0.000602380 0.002785165 -0.006146961 0.000851399 -0.000337137 0.004883310 -0.000863443 -0.000557002 -0.001237047 -0.000493290 -0.000168666 -0.001448391 -0.000387900 0.004451687 0.001645016 -0.004781874 0.008303152 0.012211946 -0.000510981 -0.000677501 0.003587628 -0.001205053 0.001005519 -0.001340665 0.001275986 -0.000239046 -0.001137113 -0.000939442 -0.000506613 0.001604612 -0.002199355 -0.001085866 0.000253262 -0.001021682 0.001078367 -0.002131649 -0.002517216 0.001827791 0.000368808 -0.001495216 0.000174864 -0.003245409 -0.000746235 -0.001213435 -0.001047723 0.002025131 0.001017566 0.000839331 -0.000094377 0.002168427 0.000690834 0.000603141 -0.000149637 -0.002327335 -0.003065922 0.004005100 0.006871353 0.002370121 -0.000764416 -0.000735694 0.000727236 -0.001848731 0.005891475 0.001928841 0.005645162 0.001984943 0.062364665 0.009549037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.652210558438 -731.653763983912 -0.001553425474 -731.653754768822 0.000009215089 -731.653767902840 -0.000013134018 -731.653696922705 0.000070980135 -731.653696824357 0.000000098348 -731.653697514064 -0.000000689707 -731.653697657843 -0.000000143779 -731.653697775276 -0.000000117433 -731.653697777190 -0.000000001914 -731.653697777253 -0.000000000063 -731.653697777270 -0.000000000018 -731.653697777 12 7.278405940588e+02 -4.327502069391e+03 1.555258969093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.719413 -14.019652 -13.976671 -9.992669 -9.932748 -9.916338 -9.910231 -9.910155 -9.898246 -9.898204 -9.898003 -9.892444 -9.887624 -9.887562 -9.887052 -9.886505 -9.886379 -0.933264 -0.839666 -0.835076 -0.747173 -0.726204 -0.688498 -0.675614 -0.669290 -0.648390 -0.605978 -0.563596 -0.556347 -0.549124 -0.525960 -0.520778 -0.500797 -0.468365 -0.445657 -0.424133 -0.419308 -0.416140 -0.410082 -0.403589 -0.392024 -0.380595 -0.377215 -0.368524 -0.357694 -0.354254 -0.348320 -0.339558 -0.335252 -0.330161 -0.325528 -0.318615 -0.309289 -0.304267 -0.295000 -0.294212 -0.287928 -0.278636 -0.271136 -0.264216 -0.258870 -0.250528 -0.206902 -0.191102 -0.149927 -0.011802 0.053716 0.075458 0.080598 0.084200 0.091198 0.101615 0.108017 0.110986 0.118449 0.118848 0.127648 0.133094 0.135300 0.140543 0.147440 0.154886 0.155956 0.159659 0.167296 0.169171 0.172293 0.174510 0.175522 0.178871 0.185237 0.186209 0.192878 0.194365 0.197729 0.204807 0.211529 0.217688 0.223713 0.225629 0.233566 0.242368 0.247556 0.252709 0.256354 0.261465 0.263434 0.270330 0.274050 0.279744 0.294502 0.297905 0.311348 0.322256 0.325404 0.330451 0.336379 0.347449 0.352287 0.361604 0.369567 0.375590 0.378495 0.386808 0.405443 0.417470 0.418693 0.428008 0.431276 0.437653 0.446348 0.459151 0.479958 0.489499 0.497842 0.501863 0.511294 0.517140 0.527037 0.535158 0.541377 0.559481 0.572000 0.578171 0.594522 0.614325 0.633220 0.650272 0.675469 0.684819 0.716174 0.736713 0.778897 0.785884 0.811040 0.822319 0.839594 0.851782 0.857957 0.869416 0.880441 0.886968 0.912868 0.939696 0.957654 0.964320 0.967631 0.986429 1.004242 1.024653 1.028374 1.048388 1.056610 1.063636 1.070292 1.079625 1.105189 1.114648 1.125226 1.133727 1.149766 1.165349 1.171218 1.185539 1.196532 1.199729 1.204836 1.218913 1.230222 1.259030 1.275164 1.292514 1.372310 1.401090 1.438609 1.450491 1.513478 1.537811 1.580047 1.656786 1.699664 22.410058 22.464747 22.545112 22.566419 22.611968 22.617095 22.621906 22.632987 22.669580 22.685942 22.691543 22.696145 22.719138 22.733450 31.509467 31.592932 41.564826 29.117912 22.045199 22.048436 15.958896 15.958998 15.958144 15.958222 15.958421 15.955298 15.957894 15.956511 15.957653 15.957594 15.957565 15.956306 15.957410 15.957753 2.436298 1.857924 1.845426 1.449072 1.343807 1.503081 1.455382 1.436728 1.507400 1.459790 1.513130 1.433775 1.403178 1.478657 1.282249 1.449237 1.148379 1.203865 1.069736 1.224230 1.333930 1.052907 1.045838 1.066492 1.043810 1.184765 1.114385 1.201059 1.136517 1.247307 1.325960 1.327279 2.047988 1.294801 1.240093 1.346652 1.291683 1.242280 1.184087 1.116084 1.419629 1.288281 1.450243 1.247630 1.490901 1.980515 2.335943 1.743682 2.113568 1.240098 1.026633 1.148240 1.143865 1.122865 1.313490 1.241462 1.149267 1.174042 1.185029 1.078786 1.404379 1.194985 1.179142 1.227628 1.197844 1.242954 1.223492 1.380373 1.300457 1.068891 1.450426 1.297088 1.414271 1.336152 1.285408 1.223577 1.165364 1.471684 1.439448 1.395406 1.589533 1.517273 1.338071 1.501730 1.470805 1.371065 1.672713 1.395061 1.522142 1.432163 1.681479 1.484992 1.499183 1.528863 1.590892 1.502613 1.712182 1.455691 1.543359 1.800700 1.719049 1.591638 1.764047 2.071636 2.164949 2.013275 2.142958 2.570359 1.879246 2.412008 2.212187 1.912059 1.838077 2.595714 2.237199 2.282794 2.453200 2.520215 2.464517 1.928719 2.508272 2.097244 2.314312 2.297695 1.979782 2.063742 1.881694 2.088600 1.939112 2.041365 2.029598 2.169350 2.011938 2.252278 1.998492 2.266424 2.355557 2.647793 2.560072 2.725372 2.519202 2.628731 2.524239 2.885547 2.938192 2.609495 2.920912 2.948875 2.984141 2.866972 2.919951 2.974141 2.827133 2.953730 2.923828 2.800407 2.864194 2.738283 2.853030 2.772465 2.684989 2.643658 2.771785 2.723775 2.702299 2.726877 2.799462 2.722153 2.727341 2.782434 2.752278 2.790812 2.617900 2.895866 2.826622 3.227664 2.890612 2.931315 2.938848 3.319567 3.304439 3.406350 3.984199 4.977353 57.408413 57.416220 57.414240 57.416690 57.390740 57.410518 57.409952 57.399942 57.394086 57.380393 57.378185 57.371099 57.394554 57.394249 80.073330 80.071059 105.846269 7.278405940587D+02 PT9712.200S 2018-04-19T16:02:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.241404 -0.056751 -0.396080 -0.203021 0.002580 -0.034523 -0.540542 -0.523577 -0.029638 -0.506032 -0.480981 -0.449800 -0.394230 -0.416128 -0.406374 0.218391 -0.812195 0.216895 0.241455 0.212643 0.196257 0.224120 0.219122 0.195684 0.277334 0.200824 0.220521 0.209372 0.217649 0.208328 0.210232 0.208823 0.183357 0.215935 0.199664 0.205601 0.194864 0.281500 0.258621 0.235949 0.235558 0.00000 -9.91634 -9.91023 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85922 0.97120 0.86109 1.28742 1.05292 1.03932 0.44044 0.39780 0.23587 1.15938 0.83084 0.82617 0.77492 0.92960 0.97458 1.10957 0.06963 0.14539 0.24188 1.15920 0.83108 0.82612 0.72204 0.97289 1.15667 0.97246 0.16209 0.47836 0.11541 1.17437 0.81398 0.72203 0.63330 0.79841 0.88797 0.89733 -0.00064 0.09088 0.16366 1.17430 0.81408 0.71990 0.55225 0.85793 0.86961 0.89522 -0.00143 0.03478 0.10320 1.17431 0.81404 0.71816 0.60750 0.85854 0.86857 0.89308 -0.01497 0.02900 0.08818 1.17430 0.81410 0.72150 0.66044 0.86966 0.87379 0.91804 0.10113 0.13823 0.23131 1.17429 0.81412 0.71866 0.68215 0.88122 0.90199 0.87858 0.14113 0.19664 0.15375 1.17434 0.81409 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0.28384 0.51366 0.29308 0.49754 0.21244 0.50419 0.24333 0.51124 0.28071 0.50435 0.24485 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277780 -0.061963 -0.396312 -0.181302 -0.019840 -0.036404 -0.502506 -0.542527 -0.026464 -0.491268 -0.477318 -0.449657 -0.388308 -0.404432 -0.399265 0.231617 -0.782866 0.209181 0.237433 0.210514 0.185841 0.240291 0.214101 0.188936 0.274118 0.191658 0.223533 0.208686 0.211223 0.207672 0.208554 0.209288 0.177503 0.213740 0.195985 0.203729 0.193255 0.290025 0.252479 0.208049 0.250799 0.00000 1.47002111e-01 6.84520547e-02 1.23225245e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3736 0.1740 3.1321 3.1591 -102.3736 -102.5713 -109.0508 1.3534 -17.2524 3.6102 2.2916 2.0939 -4.3856 1.3534 -17.2524 3.6102 -45.4233 -30.6534 28.7119 -4.5737 2.8586 41.7820 10.8845 -11.3090 3.7118 -3.4974 -4433.7842 -1391.4803 -531.7486 163.6324 -199.2560 182.5678 52.9962 -79.6729 74.8689 -999.1491 -967.0252 -317.5003 65.8329 -1.6977 79.5347 0 -731.6536978 6.754E-9 3.243E-5 1.7037665,1.5567987,-3.2605652,1.0062454,-12.8267432,2.6840673 C01 [X(C14H24N2O1)] 0.1470021 0.0684521 1.2322525 @ -0.000008576 -0.000015277 -0.000093922 -0.000005596 0.000015751 -0.000024723 -0.000138936 0.000031796 -0.000051614 0.000053196 0.000000277 -0.000003484 -0.000003507 0.000018990 -0.000002071 -0.000006776 -0.000015585 -0.000018574 -0.000037443 -0.000024419 0.000028751 -0.000029239 0.000028969 -0.000018556 0.000127359 -0.000045055 0.000005200 0.000000918 -0.000013405 0.000021654 0.000030200 0.000006180 0.000000218 -0.000019959 -0.000008112 -0.000028730 -0.000003932 0.000035710 0.000000991 -0.000022842 0.000007162 0.000032686 -0.000011712 0.000031959 -0.000002388 -0.000029676 0.000040236 0.000148294 0.000076819 -0.000059123 -0.000102021 -0.000003587 -0.000016137 0.000000084 0.000001689 0.000004026 0.000009791 0.000006749 -0.000010553 -0.000006598 -0.000005076 -0.000002989 -0.000000156 -0.000011013 0.000005511 0.000006788 -0.000006533 -0.000013353 -0.000007521 0.000001539 -0.000020609 0.000001192 -0.000013829 -0.000005104 0.000011638 -0.000013844 0.000008265 0.000015327 -0.000014753 0.000020574 0.000010538 0.000003765 0.000001073 -0.000013233 0.000006860 -0.000001633 -0.000023185 0.000005577 0.000017913 0.000012903 0.000002665 -0.000003626 0.000022271 0.000005022 0.000022034 -0.000001735 0.000009078 0.000025929 -0.000011695 0.000002647 0.000021956 -0.000003695 -0.000016057 0.000019568 0.000004645 0.000011865 -0.000010842 -0.000011095 0.000025170 0.000014070 -0.000015001 0.000048551 -0.000044747 0.000033817 -0.000007043 -0.000025096 0.000022793 -0.000012779 -0.000027174 0.000028793 0.000003036 -0.000015109 0.000021622 212.16259999999988 AuxInfo=1/0/N:17,14,15,10,11,12,13,7,8,16,5,6,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,17.1/rA:41O1NNCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s7s8;s5;s6;s2;s2;s10s12;s11s13;s1s3;s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000299759 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:17,14,15,10,11,12,13,7,8,16,5,6,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,17.1/rA:41O1NNCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s7s8;s5;s6;s2;s2;s10s12;s11s13;s1s3;s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10587.inp" -scrdir="/scratch/" chk=000299759-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000347 0.000106 0.148195 0.026756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.245977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1312.7487757818 218 504 218 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,14,15,10,11,12,13,7,8,16,5,6,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,17.1/rA:41O1NNCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s7s8;s5;s6;s2;s2;s10s12;s11s13;s1s3;s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.845767 0.000000 2.324396 5.799662 0.000000 5.599994 1.492825 4.355290 0.000000 4.614722 2.547589 3.868080 1.562570 0.000000 5.285504 2.505647 3.870140 1.553845 2.601609 0.000000 3.468414 3.895536 2.504379 2.553289 1.544611 3.010753 0.000000 4.263346 3.874873 2.477670 2.553788 2.993723 1.550453 2.544572 0.000000 2.856064 4.378964 1.477603 2.985846 2.554431 2.579305 1.549039 1.546006 0.000000 5.659285 2.974049 5.067314 2.539135 1.550324 3.946646 2.563441 4.415032 3.938396 0.000000 5.414030 2.932325 4.553376 2.566304 3.255529 1.549826 3.858901 2.588248 3.244192 4.630038 0.000000 7.553246 1.486274 6.620297 2.452277 2.953872 3.829899 4.371782 5.004895 5.264520 2.543960 4.350964 0.000000 6.955818 1.484820 6.274583 2.503051 3.190455 2.949579 4.564957 4.394413 4.800580 3.794815 2.533515 2.489761 0.000000 6.943825 2.545247 6.395447 2.949809 2.562648 4.424483 3.938253 5.319044 5.115335 1.547961 4.858100 1.554826 3.195882 0.000000 6.768166 2.488163 6.001760 2.963511 3.843475 2.536012 4.880335 3.938545 4.611332 4.872655 1.545012 3.839200 1.541397 4.596503 0.000000 1.270660 6.836183 1.384804 5.451912 4.683195 5.030716 3.311188 3.743048 2.508071 5.776490 5.449765 7.589645 7.153833 7.146230 6.897646 0.000000 2.452495 8.218040 2.467953 6.783623 6.080196 6.312381 4.616317 4.885811 3.866289 7.079383 6.824805 8.946702 8.618835 8.513700 8.311363 1.527918 0.000000 6.056381 2.096467 4.510008 1.114385 2.157439 2.163306 2.773374 2.801922 3.356190 2.721919 3.496652 2.643141 3.415587 3.249645 3.895501 5.713697 6.898914 0.000000 4.420165 2.809698 4.157088 2.189502 1.110729 2.878347 2.165776 3.382210 2.799543 2.169622 2.964079 3.339106 2.896543 2.819295 3.490127 4.758836 6.250285 3.078653 0.000000 6.266700 2.734931 4.636014 2.149257 3.515304 1.109712 3.943249 2.167437 3.508248 4.678241 2.148780 4.070780 3.295013 4.981666 2.738699 5.885681 7.051519 2.386077 3.893191 0.000000 4.146121 4.203018 2.748301 2.825649 2.182867 3.391019 1.111645 2.805027 2.180913 2.785036 4.550321 4.523640 5.154542 4.206784 5.521778 3.703921 4.756406 2.584628 3.087767 4.102637 0.000000 2.974500 4.725478 2.735593 3.519969 2.191346 4.023246 1.106398 3.499430 2.179641 2.821743 4.652432 5.027374 5.256208 4.272072 5.654646 3.073473 4.349377 3.786590 2.495955 5.008576 1.787264 0.000000 4.406946 4.684591 2.711909 3.513045 3.997765 2.188833 3.505850 1.107932 2.185226 5.472355 2.757243 5.939058 4.987599 6.319684 4.204739 3.842078 4.844006 3.818074 4.205033 2.556656 3.814724 4.339747 0.000000 4.832311 4.205976 2.704992 2.846905 3.404037 2.180030 2.807251 1.112580 2.171940 4.595784 3.521167 5.174439 5.020215 5.567226 4.705546 4.085529 5.002834 2.638543 4.066136 2.411214 2.608663 3.804424 1.786542 0.000000 2.485210 4.563532 2.073969 3.376477 2.803998 2.868315 2.165692 2.192550 1.106238 4.241927 2.965453 5.518888 4.639795 5.276842 4.344345 2.596840 4.082863 4.026290 2.592069 3.896564 3.082110 2.478490 2.522509 3.096467 0.000000 6.063191 3.382679 5.155246 2.810731 2.176514 4.231303 2.763676 4.544793 4.195732 1.111769 5.210535 2.832314 4.499456 2.181496 5.517194 5.972227 7.131369 2.527898 3.082751 4.804761 2.520569 3.120611 5.648889 4.451179 4.746974 0.000000 5.410608 3.982209 5.225347 3.508546 2.192790 4.779332 2.814987 5.054387 4.259414 1.107730 5.324000 3.513641 4.588422 2.198419 5.649056 5.685952 6.952767 3.746636 2.498031 5.618266 3.136441 2.620543 6.072878 5.291233 4.442548 1.780652 0.000000 4.653220 3.362654 4.244247 2.883109 3.002728 2.203863 3.526191 2.848165 2.940577 4.403021 1.108485 4.602186 2.818285 4.754233 2.180675 4.910395 6.362228 3.912009 2.402110 3.086009 4.422472 4.101028 3.062996 3.897853 2.337319 5.136353 4.892055 0.000000 5.635020 3.932830 4.732370 3.519319 4.241544 2.183879 4.593897 2.820344 3.651240 5.676520 1.107642 5.390201 3.500229 5.960507 2.192908 5.593459 6.853821 4.316973 3.963042 2.472740 5.243415 5.377321 2.535673 3.752481 3.328266 6.200526 6.347775 1.776295 0.000000 8.503141 2.115036 7.649282 3.402763 3.959652 4.616785 5.429297 5.926474 6.255873 3.512202 4.908405 1.106575 2.645543 2.204902 4.061841 8.602061 9.988988 3.648397 4.163070 4.739847 5.626808 6.051007 6.787766 6.142225 6.417924 3.847771 4.369113 5.202779 5.909050 0.000000 7.919839 2.108057 6.734866 2.711945 3.354798 4.101775 4.541442 5.128491 5.495523 2.819271 4.939032 1.109770 3.406671 2.181824 4.574377 7.797025 9.049886 2.420849 4.017912 4.171363 4.417782 5.264273 6.106398 5.055971 5.949619 2.653900 3.839578 5.302761 5.913731 1.785227 0.000000 8.037021 2.102368 7.372762 3.429028 4.154447 3.936695 5.594052 5.432850 5.899398 4.486801 3.496886 2.669475 1.106939 3.540985 2.184881 8.257576 9.723653 4.188317 3.882256 4.085059 6.122429 6.262032 5.999536 5.993002 5.742048 5.150440 5.273866 3.836735 4.347342 2.346596 3.590179 0.000000 6.466781 2.185054 6.150425 2.863601 2.968042 3.408784 4.354239 4.642119 4.689864 3.508920 2.825241 2.840720 1.119640 2.969353 2.172443 6.846620 8.356918 3.877295 2.344554 4.029979 5.107733 4.835573 5.258831 5.378057 4.352459 4.420377 4.073576 2.653279 3.833328 3.056547 3.878079 1.787638 0.000000 6.906075 2.864280 6.670926 3.405696 2.872024 4.691089 4.301178 5.649359 5.341349 2.186748 4.770893 2.193813 2.965809 1.108316 4.389753 7.289523 8.727571 3.986799 2.680122 5.346267 4.808715 4.505713 6.560821 6.088809 5.270784 3.096468 2.504127 4.504758 5.871648 2.515561 3.098353 3.248519 2.411015 0.000000 7.764811 3.485095 7.246915 3.935194 3.523787 5.454568 4.749306 6.295740 6.051397 2.196759 5.955968 2.192445 4.177511 1.107809 5.631556 7.961995 9.269428 4.031218 3.842902 5.943693 4.867352 4.971744 7.329808 6.435958 6.270569 2.490932 2.564560 5.859028 7.055680 2.553768 2.488182 4.339504 3.967392 1.780261 0.000000 7.570176 2.754981 6.536350 3.344809 4.534310 2.801229 5.523086 4.241832 5.206175 5.501741 2.181989 4.105725 2.169391 5.155826 1.107353 7.555690 8.896056 4.050540 4.385682 2.541335 6.003559 6.408941 4.427149 4.838192 5.098686 5.987932 6.391363 3.094136 2.510328 4.226271 4.661811 2.477281 3.083315 5.103271 6.125132 0.000000 7.127103 3.441368 6.651808 3.973395 4.629827 3.505894 5.651861 4.770357 5.301788 5.634180 2.195032 4.655196 2.177497 5.271143 1.107047 7.401922 8.832016 4.960075 4.055778 3.758826 6.406394 6.306329 4.893367 5.638923 4.831347 6.393101 6.291689 2.499913 2.552022 4.727447 5.498724 2.532525 2.459364 4.854444 6.285500 1.789474 0.000000 3.229536 6.152744 1.021758 4.674401 4.418580 4.136580 3.055515 2.627297 2.156676 5.546273 5.036318 6.968099 6.783217 6.879908 6.472618 2.086177 2.596992 4.611686 4.884009 4.701732 2.941716 3.432681 2.784857 2.459399 2.957454 5.447007 5.802196 4.921942 5.136169 8.015752 6.933206 7.857407 6.797822 7.282766 7.688937 6.862132 7.208152 0.000000 2.757360 8.888303 3.199094 7.495078 6.829606 6.868406 5.445709 5.461273 4.514796 7.922242 7.189646 9.713445 9.147254 9.302649 8.701815 2.156448 1.103642 7.708175 6.867261 7.600288 5.707678 5.179674 5.225741 5.700632 4.524332 8.064612 7.787891 6.685683 7.083701 10.722058 9.889160 10.252958 8.858592 9.426694 10.109140 9.299354 9.116378 3.386598 0.000000 3.371201 8.319712 2.584048 6.844690 6.334230 6.317628 4.842678 4.804103 4.061310 7.332944 7.010602 9.067125 8.853853 8.773460 8.507035 2.215731 1.104223 6.809249 6.659523 6.915794 4.765184 4.769718 4.723832 4.701472 4.508164 7.241515 7.329326 6.713291 6.989478 10.129171 9.051228 9.949938 8.723526 9.103667 9.515583 8.971079 9.118361 2.262548 1.795964 0.000000 2.771235 8.728638 3.191116 7.304428 6.425561 7.032802 4.936626 5.666916 4.498156 7.230057 7.584972 9.306756 9.175884 8.717049 9.019727 2.157702 1.103869 7.378813 6.614036 7.821726 5.017120 4.459844 5.770068 5.733293 4.722569 7.245252 6.955859 7.052257 7.723423 10.363357 9.389448 10.269358 8.834779 8.939201 9.377788 9.657430 9.547942 3.354449 1.776105 1.796201 0.000000 C14H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:17,14,15,10,11,12,13,7,8,16,5,6,9,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)/CRV:10.3,17.1/rA:41O1NNCCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s3s7s8;s5;s6;s2;s2;s10s12;s11s13;s1s3;s16;s4;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8782777 0.2665732 0.2302613 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 56374 LenC2= 10428 LenP2D= 34210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.05D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 212 212 212 213 213 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.257224749918 -731.383049889773 -0.125825139855 -731.467466465922 -0.084416576149 -730.855755650639 0.611710815282 -731.599999780022 -0.744244129383 -731.649425959909 -0.049426179887 -731.653119046561 -0.003693086652 -731.653276125707 -0.000157079146 -731.653294405584 -0.000018279877 -731.653482643532 -0.000188237948 -731.653482791594 -0.000000148062 -731.653482523307 0.000000268287 -731.653483580007 -0.000001056700 -731.653483623227 -0.000000043220 -731.653483623757 -0.000000000530 -731.653483623809 -0.000000000052 -731.653483623796 0.000000000013 -731.653483624 17 7.278416445799e+02 -4.327502930015e+03 1.555259026030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187776. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.69D+02 5.61D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 3.95D+01 1.34D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 9.61D-02 2.57D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.22D-05 5.53D-04. 57 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 2.24D-09 3.64D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.21D-13 1.98D-08. 2 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 2.20D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 554 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.975 0.016 149.622 2.305 -0.305 136.530 261.235 3.388 231.671 -3.953 -4.760 275.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3447.700S 2018-04-19T16:16:53.000+02:00 -18.71941 -14.01966 -13.97667 -9.99268 -9.93274 -9.91631 -9.91023 -9.91015 -9.89824 -9.89818 -9.89799 -9.89243 -9.88762 -9.88755 -9.88704 -9.88650 -9.88638 -0.93327 -0.83966 -0.83507 -0.74716 -0.72620 -0.68850 -0.67561 -0.66929 -0.64839 -0.60598 -0.56359 -0.55635 -0.54912 -0.52596 -0.52078 -0.50080 -0.46836 -0.44565 -0.42411 -0.41931 -0.41614 -0.41008 -0.40358 -0.39202 -0.38059 -0.37721 -0.36853 -0.35769 -0.35426 -0.34832 -0.33957 -0.33525 -0.33016 -0.32553 -0.31862 -0.30929 -0.30427 -0.29500 -0.29421 -0.28793 -0.27864 -0.27114 -0.26422 -0.25887 -0.25053 -0.20691 -0.19111 -0.14993 -0.01180 0.05372 0.07547 0.08060 0.08421 0.09121 0.10164 0.10802 0.11099 0.11846 0.11886 0.12767 0.13309 0.13530 0.14055 0.14746 0.15489 0.15596 0.15965 0.16729 0.16917 0.17232 0.17451 0.17553 0.17887 0.18524 0.18622 0.19288 0.19437 0.19774 0.20481 0.21153 0.21770 0.22372 0.22564 0.23355 0.24237 0.24756 0.25271 0.25639 0.26147 0.26341 0.27033 0.27404 0.27975 0.29450 0.29791 0.31135 0.32222 0.32538 0.33044 0.33637 0.34741 0.35230 0.36160 0.36957 0.37558 0.37847 0.38683 0.40545 0.41748 0.41870 0.42803 0.43127 0.43765 0.44636 0.45916 0.47996 0.48951 0.49785 0.50188 0.51134 0.51718 0.52705 0.53517 0.54140 0.55954 0.57201 0.57817 0.59453 0.61435 0.63323 0.65027 0.67551 0.68485 0.71621 0.73674 0.77899 0.78593 0.81104 0.82232 0.83962 0.85180 0.85798 0.86942 0.88052 0.88698 0.91289 0.93970 0.95766 0.96433 0.96766 0.98644 1.00424 1.02466 1.02838 1.04843 1.05662 1.06364 1.07029 1.07964 1.10518 1.11465 1.12522 1.13372 1.14976 1.16535 1.17122 1.18554 1.19653 1.19973 1.20483 1.21890 1.23021 1.25900 1.27516 1.29252 1.37227 1.40108 1.43861 1.45049 1.51347 1.53782 1.58002 1.65680 1.69966 22.41005 22.46476 22.54512 22.56642 22.61197 22.61710 22.62192 22.63300 22.66959 22.68595 22.69155 22.69615 22.71915 22.73346 31.50946 31.59294 41.56482 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.277707 -0.062090 -0.396096 -0.179987 -0.019936 -0.036629 -0.502357 -0.542374 -0.026779 -0.491473 -0.477606 -0.449640 -0.388611 -0.404334 -0.399013 0.231343 -0.782831 0.208992 0.237367 0.210469 0.185728 0.240280 0.214090 0.188874 0.274202 0.191676 0.223544 0.208698 0.211240 0.207648 0.208569 0.209314 0.177520 0.213713 0.195969 0.203669 0.193228 0.290028 0.252452 0.208053 0.250796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C C C C C C C -0.277707 -0.062090 -0.106068 0.029005 0.217431 0.173840 -0.076349 -0.139409 0.247423 -0.076253 -0.057668 -0.033422 -0.001777 0.005349 -0.002116 0.231343 -0.071530 0.00000 1.54339820e-01 8.25537700e-02 -1.23049126e+00 1.91975103e+02 1.63920351e-02 1.49621976e+02 2.30494859e+00 -3.05211179e-01 1.36529790e+02 -35.3642 -17.7136 -1.4618 -0.0007 -0.0005 0.0003 21.3824 53.5054 72.4864 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8385 52.7790 72.3721 98.0632 122.9507 131.3221 164.1535 188.7994 236.5262 249.0784 271.7063 297.8508 308.7100 354.9918 368.7311 388.0586 393.9918 415.5055 442.5431 470.0770 487.4068 498.7562 525.8386 571.2446 586.2444 597.4529 614.9720 667.6720 749.8877 789.7778 831.1029 844.6685 846.3946 865.1970 871.1349 893.6468 906.8952 926.3107 935.4761 973.1265 982.7476 989.2015 1017.3808 1035.6949 1039.8893 1043.2078 1047.2345 1069.2997 1082.9540 1096.5752 1097.7771 1104.6688 1116.9322 1132.6484 1163.1864 1169.8999 1177.6101 1188.9876 1203.0354 1219.3759 1239.3242 1251.6606 1260.5175 1269.8526 1279.9749 1290.1252 1296.9088 1307.6647 1310.6680 1323.0929 1327.5654 1334.1231 1337.4022 1340.0052 1342.7776 1345.6374 1354.5989 1365.3352 1366.4372 1370.4962 1386.0809 1450.3561 1453.6410 1455.5191 1456.0901 1463.0902 1463.8643 1465.3020 1467.1540 1470.3644 1478.3236 1486.2331 1613.3568 2850.9374 2916.6823 2940.0692 2946.6725 2948.4051 2961.4464 2965.4393 2973.0916 2976.7092 2979.0742 2985.1953 2993.0297 3009.9789 3013.8394 3018.1113 3024.9038 3028.7588 3030.6210 3039.9162 3042.7090 3050.8886 3094.4174 3097.2974 3541.6733 5.3177 3.8150 2.9933 1.1250 2.9143 2.7547 2.2676 3.9167 3.4199 2.8051 3.3674 2.0607 2.0549 2.8457 3.5439 2.6672 2.1798 2.8617 2.5892 2.4545 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